N,N-diethyl-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 317698
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1C(Cc2cc(OC)ccc2)(CCC(=O)N(CC)CC)CCC1=O
• Canonical SMILES: CCN(C(=O)CCC1(CCC(=O)N1)Cc1cccc(c1)OC)CC
• InChI: InChI=1S/C19H28N2O3/c1-4-21(5-2)18(23)10-12-19(11-9-17(22)20-19)14-15-7-6-8-16(13-15)24-3/h6-8,13H,4-5,9-12,14H2,1-3H3,(H,20,22)
• InChIKey: QERYGEYFONSRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N,N-diethyl-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N,N-diethyl-3-[2-(3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.389071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6170719
• LogD (pH = 7.4): 1.6170722
• Log P: 1.6170722
• 摩尔折射率: 94.3003 cm^3
• 极化性: 36.632004 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5